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• W2017994751 abstract "Abstract In several recent studies Schrock and collaborators demonstrated for the first time how molecular dinitrogen can be catalytically transformed under mild and ambient conditions to ammonia by a molybdenum triamidoamine complex. In this work, we investigate the geometrical and electronic structures involved in this process of dinitrogen activation with quantum chemical methods. Density functional theory (DFT) has been employed to calculate the coordination energies of ammonia and dinitrogen relevant for the dissociation/association step in which ammonia is substituted by dinitrogen. In the DFT calculations the triamidoamine chelate ligand has been modeled by a systematic hierarchy of increasingly complex substituents at the amide nitrogen atoms. The most complex ligand considered is an experimentally known ligand with an HMT=3,5‐(2,4,6‐Me 3 C 6 H 2 ) 2 C 6 H 3 substituent. Several assumptions by Schrock and collaborators on key reaction steps are confirmed by our calculations. Additional information is provided on many species not yet observed experimentally. Particular attention is paid to the role of the charge of the complexes. The investigation demonstrates that dinitrogen coordination is enhanced for the negatively charged metal fragment, that is, coordination is more favorable for the anionic metal fragment than for the neutral species. Coordination of N 2 is least favorable for the cationic metal fragment. Furthermore, ammonia abstraction from the cationic complex is energetically unfavorable, while NH 3 abstraction is less difficult from the neutral and easily feasible from the anionic low‐spin complex." @default.
• W2017994751 created "2016-06-24" @default.
• W2017994751 creator A5012465070 @default.
• W2017994751 creator A5074615449 @default.
• W2017994751 creator A5084771027 @default.
• W2017994751 date "2005-12-06" @default.
• W2017994751 modified "2023-10-10" @default.
• W2017994751 title "Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes" @default.
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• W2017994751 doi "https://doi.org/10.1002/chem.200500935" @default.
• W2017994751 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16267863" @default.
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